Mrv1652306202121113D          

 38 39  0  0  0  0            999 V2000
    1.2395    3.1237   -3.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    1.9387   -3.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0692    1.2863   -1.7340 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0201    0.1030   -1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1849   -0.6790   -2.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -1.8177   -2.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -2.4498   -4.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -2.1293   -1.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7838   -3.1883   -1.6162 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4946   -4.3327   -2.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7475   -1.3313   -0.6563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494   -0.1644   -0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8132    0.5516    0.3601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    0.9076   -0.9863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    1.4724    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339    1.1335    0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    0.2194    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7050   -0.2041    1.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    0.3499    2.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2684   -0.3456   -0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.2521   -1.3389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -0.0173   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9647    3.5391   -4.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    3.7077   -2.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    1.4145   -3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.0612   -1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6247   -0.5284   -3.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4304   -4.5897   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0521   -5.1767   -1.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8447   -4.1854   -3.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -1.5119    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    2.1781    0.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.5997    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.0835    3.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1404    1.4354    2.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9596   -0.0807    2.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.3346   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.4892   -2.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  8  2  0  0  0  0
 15 16  2  0  0  0  0
  8  6  1  0  0  0  0
 16 17  1  0  0  0  0
  6  5  1  0  0  0  0
  5  4  2  0  0  0  0
 17 20  2  0  0  0  0
 17 18  1  0  0  0  0
 14  3  1  0  0  0  0
 18 19  1  0  0  0  0
 22 14  2  0  0  0  0
 20 21  1  0  0  0  0
  3  4  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  0  0  0  0
  3  2  1  0  0  0  0
 20 22  1  0  0  0  0
  2  1  2  3  0  0  0
 22 38  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
  3 26  1  1  0  0  0
 11 31  1  0  0  0  0
  5 27  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
  2 25  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035856

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C([H])C(=C1[H])[C@]([H])(C([H])=C([H])[H])C1=C([H])C(=O)C(OC([H])([H])[H])=C([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H16O5/c1-4-11(10-5-6-16(21-2)14(19)7-10)12-8-15(20)17(22-3)9-13(12)18/h4-9,11,19H,1H2,2-3H3/t11-/m0/s1

> <INCHI_KEY>
BJJFYNLYABNPSS-NSHDSACASA-N

> <FORMULA>
C17H16O5

> <MOLECULAR_WEIGHT>
300.31

> <EXACT_MASS>
300.099773615

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
31.174939575071864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
2.558569833999999

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86287392703234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.613849466901998

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
84.4383

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S)-1-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-yl]-5-methoxycyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0035856

> <GENERIC_NAME>
S-3'-hydroxy-4,4'-dimethoxydalbergione

$$$$